GENERAL INFO

Title: 000146142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1326.10159145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8217 4.7555 -2.0644 5.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9791 -146.4465 -142.9559 15.2383 13.6205 4.2315

JOB |

Energies

Energy Value Units
SCF Done: -1326.10174996 Eh
Zero-point correction 0.435612 Eh
Thermal correction to Energy 0.458135 Eh
Thermal correction to Enthalpy 0.459079 Eh
Thermal correction to Gibbs Free Energy 0.384362 Eh
Sum of electronic and zero-point Energies -1325.666138 Eh
Sum of electronic and thermal Energies -1325.643615 Eh
Sum of electronic and thermal Enthalpies -1325.642671 Eh
Sum of electronic and thermal Free Energies -1325.717388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4203 5.1254 1.6455 5.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9157 -151.2149 -142.1571 -16.8965 15.1878 -3.0775

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